[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]methanamine

• ChemBase ID: 284466
• Molecular Formular: C12H18ClN3
• Molecular Mass: 239.74442
• Monoisotopic Mass: 239.11892527
• SMILES: c1(c(N2CCN(CC2)C)cccc1Cl)CN
• Canonical SMILES: NCc1c(Cl)cccc1N1CCN(CC1)C
• InChI: InChI=1S/C12H18ClN3/c1-15-5-7-16(8-6-15)12-4-2-3-11(13)10(12)9-14/h2-4H,5-9,14H2,1H3
• InChIKey: BVURPFBTTYJQMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-chloro-6-(4-methylpiperazin-1-yl)phenyl]methanamine
• IUPAC Traditional name: [2-chloro-6-(4-methylpiperazin-1-yl)phenyl]methanamine
• Synonyms: [2-chloro-6-(4-methylpiperazin-1-yl)phenyl]methanamine

Database IDs

• MDL Number: MFCD11191625
• PubChem SID: 180669997
• PubChem CID: 28964952

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.3114986
• LogD (pH = 7.4): -0.1735289
• Log P: 1.6582223
• Molar Refractivity: 69.8149 cm^3
• Polarizability: 26.702887 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.995

Product Information

• Purity: 95%